3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-6.4021 0.2536 -0.1949 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4960 0.2145 0.8848 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3366 0.2452 0.0443 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4875 -0.9680 -0.3846 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0590 -0.9344 0.1679 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6475 0.3723 -0.2972 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1166 0.4729 0.2790 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6722 1.5013 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6782 -0.1409 -0.6170 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2171 1.6406 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3767 -2.1608 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7947 -1.6622 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7351 -2.1619 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8477 -0.8703 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4928 0.3887 1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8867 1.5558 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2132 -2.0238 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1088 0.8661 1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3478 -0.8604 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3935 1.5811 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8635 0.6094 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0176 0.2108 -0.5254 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2422 1.8705 -0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3984 -0.9520 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0934 -0.9623 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7395 0.2888 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6795 1.4637 -1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2269 2.4020 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6288 0.0215 -1.7027 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2292 1.9017 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2289 2.4959 -0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1179 -3.0465 -0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3030 -2.4334 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4839 -1.9413 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1629 -2.1476 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3953 -3.0431 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5409 -2.3643 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5326 0.4623 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0524 1.2975 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0262 -0.4558 2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4867 2.5532 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7297 1.3883 -1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7885 -2.9408 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7348 1.8842 1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4872 0.1891 2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1107 0.8440 2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7918 -1.8344 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5885 -0.6995 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6093 1.9191 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8658 2.3223 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9351 -0.0562 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4671 2.6275 -0.6948 H 1 0 0 0 0 0 0 0 0 0 0 0
5.3917 1.6555 -1.8830 H 1 0 0 0 0 0 0 0 0 0 0 0
6.1802 2.2582 -0.4138 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.8147 0.9373 -0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 55 1 0 0 0 0
2 21 2 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
M ISO 4 29 2 52 2 53 2 54 2
4. 国际命名与标识
4.1 IUPAC Name
2,2,2-trideuterio-1-[(3S,8S,9S,10R,13S,14S,17S)-17-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
4.2 InChl
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1/i1D3,17D
4.3 InChlKey
ORNBQBCIOKFOEO-QVFJSNPXSA-N
4.4 Canonical SMILES
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
[2H][C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=O)C([2H])([2H])[2H]
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
